(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate

C16H26N3O3+ — CID 7591656

IUPAC(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@H](CC(=O)Nc1cc(C)cc(C)c1)C(=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-11-7-12(2)9-13(8-11)19-15(20)10-14(16(21)22)18-6-4-5-17-3/h7-9,14,17-18H,4-6,10H2,1-3H3,(H,19,20)(H,21,22)/p+1/t14-/m1/s1
InChIKeyJQBIPXQGDAMYPM-CQSZACIVSA-O
MW308.40 g/mol
LogP-2.10
Rot. Bonds9

About (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate

(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate (PubChem CID 7591656) has the molecular formula C16H26N3O3+ and a molecular weight of 308.40 g/mol. Its IUPAC name is (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
PubChem CID7591656
Molecular FormulaC16H26N3O3+
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@H](CC(=O)Nc1cc(C)cc(C)c1)C(=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-11-7-12(2)9-13(8-11)19-15(20)10-14(16(21)22)18-6-4-5-17-3/h7-9,14,17-18H,4-6,10H2,1-3H3,(H,19,20)(H,21,22)/p+1/t14-/m1/s1
InChIKeyJQBIPXQGDAMYPM-CQSZACIVSA-O
XLogP-2.10
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591635
(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591210
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591646
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7166295
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
CID 7592040
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7165983
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate (CID 7591656) is (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate is C[NH2+]CCC[NH2+][C@H](CC(=O)Nc1cc(C)cc(C)c1)C(=O)[O-].
What is the InChIKey of (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The InChIKey is JQBIPXQGDAMYPM-CQSZACIVSA-O. The full InChI is InChI=1S/C16H25N3O3/c1-11-7-12(2)9-13(8-11)19-15(20)10-14(16(21)22)18-6-4-5-17-3/h7-9,14,17-18H,4-6,10H2,1-3H3,(H,19,20)(H,21,22)/p+1/t14-/m1/s1.
What are the key properties of (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate has a molecular weight of 308.40 g/mol, XLogP of -2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).